[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

C19H21NO4S — CID 10383848

IUPAC[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO4S/c1-15-7-10-18(11-8-15)25(22,23)24-14-17-9-12-19(21)20(17)13-16-5-3-2-4-6-16/h2-8,10-11,17H,9,12-14H2,1H3/t17-/m0/s1
InChIKeyOQZNXBBEHFEFRW-KRWDZBQOSA-N
MW359.45 g/mol
LogP2.89
Rot. Bonds6

About [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10383848) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10383848
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO4S/c1-15-7-10-18(11-8-15)25(22,23)24-14-17-9-12-19(21)20(17)13-16-5-3-2-4-6-16/h2-8,10-11,17H,9,12-14H2,1H3/t17-/m0/s1
InChIKeyOQZNXBBEHFEFRW-KRWDZBQOSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 169193090
CID 169193090
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
(5S)-1-benzyl-5-(2,2-dimethylpropylsilyloxymethyl)pyrrolidin-2-one
CID 174107453
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318444
diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1-benzyl-5-[(E)-2-(4-methylphenyl)ethenyl]pyrrolidin-2-one
CID 132510405
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylsulfonylacetamide
CID 166541670
[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 101065289

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (CID 10383848) is [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OQZNXBBEHFEFRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-15-7-10-18(11-8-15)25(22,23)24-14-17-9-12-19(21)20(17)13-16-5-3-2-4-6-16/h2-8,10-11,17H,9,12-14H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 359.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10383848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).